Douglas, It would be more helpful if you sent us specific information about the problems that you have been meeting in your calculation. Otherwise, even the phases of the moon could be a problem...
Of course people have done similar calculations (maybe not for copper, but for other systems). So, I suggest that either you state your problems in a more specific and explicit manner, or that you get good references on your specifc system. Web of Science and Google are always good starting points. Best regards, Marcos On Fri, Sep 17, 2010 at 3:03 PM, <[email protected]> wrote: > Hi, I'm having problems with calculations of the elastic constants C11, C12 > and C44 for copper. I do not know the correct input parameters to be used as > GGA or LDA, meshcutoff, PAObasics, PAO.EnergyShift, etc.. I wonder if anyone > has done any similar calculation. > > I await the return. > > I thank you. > > Graciously > > Douglas > > -- > Esta mensagem foi enviada pelo CEFET-Mail > www.cefetmg.br > > > > -- > Sistema de Antivirus do CEFET-MG: > Esta mensagem foi verificada pelo sistema de antivirus e > acredita-se estar livre de perigo. > >
